2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide

C31H27FN4O5S — CID 123327055

IUPAC2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C31H27FN4O5S/c1-17-7-8-19(14-21(17)31-35-29-25(41-31)6-5-13-34-29)22-15-23-26(16-24(22)36(3)42(4,38)39)40-28(27(23)30(37)33-2)18-9-11-20(32)12-10-18/h5-9,11,13-16H,10,12H2,1-4H3,(H,33,37)
InChIKeyZEVWVERSBKNYAN-UHFFFAOYSA-N
MW586.65 g/mol
LogP6.40
Rot. Bonds6

About 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 123327055) has the molecular formula C31H27FN4O5S and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID123327055
Molecular FormulaC31H27FN4O5S
Molecular Weight586.65 g/mol
Exact Mass586.17
IUPAC Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C31H27FN4O5S/c1-17-7-8-19(14-21(17)31-35-29-25(41-31)6-5-13-34-29)22-15-23-26(16-24(22)36(3)42(4,38)39)40-28(27(23)30(37)33-2)18-9-11-20(32)12-10-18/h5-9,11,13-16H,10,12H2,1-4H3,(H,33,37)
InChIKeyZEVWVERSBKNYAN-UHFFFAOYSA-N
XLogP6.40
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123938921
5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53464896
6-(dimethylamino)-2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-(3-isoquinolin-3-ylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 123834928
5-[4-(1-cyanocyclopropyl)-3-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123687950
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465225
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89434868
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435018
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
CID 67395305
5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123622721
5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123235627

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 123327055) is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(-c4nc5ncccc5o4)c3)cc12.
What is the InChIKey of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is ZEVWVERSBKNYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5S/c1-17-7-8-19(14-21(17)31-35-29-25(41-31)6-5-13-34-29)22-15-23-26(16-24(22)36(3)42(4,38)39)40-28(27(23)30(37)33-2)18-9-11-20(32)12-10-18/h5-9,11,13-16H,10,12H2,1-4H3,(H,33,37).
What are the key properties of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 586.65 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123327055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).